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CAS No. : | 72816-14-9 | MDL No. : | MFCD00128357 |
Formula : | C9H7N5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GFILBPUBXBGRHW-UHFFFAOYSA-N |
M.W : | 185.19 | Pubchem ID : | 12709883 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.48 |
TPSA : | 80.52 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.66 cm/s |
Log Po/w (iLOGP) : | 1.67 |
Log Po/w (XLOGP3) : | 1.08 |
Log Po/w (WLOGP) : | 0.73 |
Log Po/w (MLOGP) : | 0.17 |
Log Po/w (SILICOS-IT) : | 0.22 |
Consensus Log Po/w : | 0.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.18 |
Solubility : | 1.21 mg/ml ; 0.00655 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.36 |
Solubility : | 0.803 mg/ml ; 0.00434 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.28 |
Solubility : | 0.965 mg/ml ; 0.00521 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.37 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With triethylamine In ethanol for 3.5 h; Heating / reflux | To 2-hydrazinopyridine (3.00 g, 27.5 [MMOL)] in 50 mL of ethanol was added 2- (ethoxymethylene) malononitrile (3.37 g, 27.5 [MMOL)] and triethylamine (3.8 [ML,] 27.5 [MMOL).] Mixture was [REFLUXED] of ca. 3.5 h. After cooling to RT the resulting solids were collected to give the product as a white solid (4.33 g, 85 percent). 'H NMR (DMSO) 8 8.46 [(DD,] [1] H), 8.11 (brs, 2H), 8.01 (m, 1 H), 7.88 (s, [1] H), 7.84 (d, [1] H), 7.35 (m, [1 H)] ppm. b |
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